N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide

C25H24Cl2FN5O4 — CID 25124727

IUPACN-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide
SMILESC=C(NC(C)=O)C(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C25H24Cl2FN5O4/c1-13(31-14(2)34)25(35)33-8-6-15(7-9-33)37-21-10-16-19(11-20(21)36-3)29-12-30-24(16)32-18-5-4-17(26)22(27)23(18)28/h4-5,10-12,15H,1,6-9H2,2-3H3,(H,31,34)(H,29,30,32)
InChIKeyYTFMBVGQRKBBSX-UHFFFAOYSA-N
MW548.40 g/mol
LogP4.85
Rot. Bonds7

About N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide

N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide (PubChem CID 25124727) has the molecular formula C25H24Cl2FN5O4 and a molecular weight of 548.40 g/mol. Its IUPAC name is N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide
PubChem CID25124727
Molecular FormulaC25H24Cl2FN5O4
Molecular Weight548.40 g/mol
Exact Mass547.12
IUPAC NameN-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide
SMILESC=C(NC(C)=O)C(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C25H24Cl2FN5O4/c1-13(31-14(2)34)25(35)33-8-6-15(7-9-33)37-21-10-16-19(11-20(21)36-3)29-12-30-24(16)32-18-5-4-17(26)22(27)23(18)28/h4-5,10-12,15H,1,6-9H2,2-3H3,(H,31,34)(H,29,30,32)
InChIKeyYTFMBVGQRKBBSX-UHFFFAOYSA-N
XLogP4.85
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide?
The IUPAC name of N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide (CID 25124727) is N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide.
What is the SMILES notation for N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide?
The canonical SMILES for N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide is C=C(NC(C)=O)C(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1.
What is the InChIKey of N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide?
The InChIKey is YTFMBVGQRKBBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN5O4/c1-13(31-14(2)34)25(35)33-8-6-15(7-9-33)37-21-10-16-19(11-20(21)36-3)29-12-30-24(16)32-18-5-4-17(26)22(27)23(18)28/h4-5,10-12,15H,1,6-9H2,2-3H3,(H,31,34)(H,29,30,32).
What are the key properties of N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide?
N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide has a molecular weight of 548.40 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide is sourced from PubChem (CID 25124727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).